2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C19H23N5O4S2 — CID 6591972

IUPAC2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C19H23N5O4S2/c1-3-28-14-6-4-13(5-7-14)24(9-18(25)21-17-8-12(2)22-23-17)19-20-15-10-30(26,27)11-16(15)29-19/h4-8,15-16H,3,9-11H2,1-2H3,(H2,21,22,23,25)/t15-,16-/m0/s1
InChIKeyGTXBQMTZOXPQGX-HOTGVXAUSA-N
MW449.56 g/mol
LogP1.83
Rot. Bonds6

About 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 6591972) has the molecular formula C19H23N5O4S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID6591972
Molecular FormulaC19H23N5O4S2
Molecular Weight449.56 g/mol
Exact Mass449.12
IUPAC Name2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C19H23N5O4S2/c1-3-28-14-6-4-13(5-7-14)24(9-18(25)21-17-8-12(2)22-23-17)19-20-15-10-30(26,27)11-16(15)29-19/h4-8,15-16H,3,9-11H2,1-2H3,(H2,21,22,23,25)/t15-,16-/m0/s1
InChIKeyGTXBQMTZOXPQGX-HOTGVXAUSA-N
XLogP1.83
TPSA116.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 6591972) is 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide is CCOc1ccc(N(CC(=O)Nc2cc(C)[nH]n2)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1.
What is the InChIKey of 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is GTXBQMTZOXPQGX-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23N5O4S2/c1-3-28-14-6-4-13(5-7-14)24(9-18(25)21-17-8-12(2)22-23-17)19-20-15-10-30(26,27)11-16(15)29-19/h4-8,15-16H,3,9-11H2,1-2H3,(H2,21,22,23,25)/t15-,16-/m0/s1.
What are the key properties of 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 449.56 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethoxyanilino)-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 6591972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).